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Calbistrin c

  • Formula: C31H42O8

  • Molecular weight: 542.70

  • Smiles: CC1CC(C2C(=C1)C=CC(C2(C)C(=O)CCO)(C)O)OC(=O)C(C)C(C(=CC=CC(=CC=CC(=O)O)C)C)O

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Calbistrin c

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: Calbistrin c

  • First synonym: Calbistrin c

  • Synonyms: Calbistrin C,(1R,2R,6R,8S,8aR)-3-Hydroxy-2,4,8-trimethyldodeca-4(E),6(E),8(E),10(E)-tetraenedioic acid 1-[2-hydroxy-1-(3-hydroxypropanoyl)-1,2,6-trimethyl-1,2,6,7,8,8a-hexahydronaphth-8-yl]monoester,(2E,4E,6E,8E)-12-[[(1S,3R,7R,8R,8aS)-7-hydroxy-8-(3-hydroxypropanoyl)-3,7,8-trimethyl-1,2,3,8a-tetrahydronaphthalen-1-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxo-dodeca-2,4,6,8-tetraenoic acid

Identifiers / External links

Structure

  • Smiles: CC1CC(C2C(=C1)C=CC(C2(C)C(=O)CCO)(C)O)OC(=O)C(C)C(C(=CC=CC(=CC=CC(=O)O)C)C)O

  • Isomeric smiles: C[C@H]1C[C@@H]([C@H]2C(=C1)C=C[C@@]([C@]2(C)C(=O)CCO)(C)O)OC(=O)[C@@H](C)[C@H](/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)O

  • Inchi: InChI=1S/C31H42O8/c1-19(10-8-12-26(34)35)9-7-11-21(3)28(36)22(4)29(37)39-24-18-20(2)17-23-13-15-30(5,38)31(6,27(23)24)25(33)14-16-32/h7-13,15,17,20,22,24,27-28,32,36,38H,14,16,18H2,1-6H3,(H,34,35)/b9-7+,12-8+,19-10+,21-11+/t20-,22+,24+,27-,28+,30-,31-/m1/s1

  • Inchikey: VBTJSQZQYFMROV-CNLDLGIASA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C31H42O8

  • Molecular weight: 542.70

  • Monoisotopic mass: 542.28796829

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